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【求助】十万火急：Inaccurate quadrature in CalDSu. 错误的解决 已有1人参与
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Defaulting to unpruned grid for atomic number 92. Spurious integrated density or basis function: NE= 197 NElCor= 0 El error=3.53D-04 rel=1.79D-06 Tolerance=1.00D-03 Shell 25 absolute error=1.40D-02 Tolerance=1.20D-02 Shell 20 signed error=1.30D-04 Tolerance=1.00D-01 Inaccurate quadrature in CalDSu. Error termination via Lnk1e in /share/apps/gauss/g03/l401.exe at Wed Oct 21 09:55:13 2009. Job cpu time: 0 days 0 hours 1 minutes 39.9 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 1 Scr= 1 哪位大侠，遇到此类情况的，如何解决的 ？多谢 [ Last edited by luoqiquan on 2010-10-21 at 05:25 ] |
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gongxd325
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2楼2009-10-21 14:22:12
Inaccurate quadrature in CalDSu. 错误的解决
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fegg7502(金币+2,VIP+0):鼓励交流2 10-24 23:06
fegg7502(金币+2,VIP+0):鼓励交流2 10-24 23:06
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%chk=Ce-3m-t.chk %mem=7200MB %nprocshared=8 #p bp86/genecp opt=(tight) freq=noraman scf=(tight) Ce-3m 0 2 Ce -1.54891308 -0.89673912 0.00000000 C 1.10108692 0.31613054 0.30240237 C 1.10108692 -0.80954385 1.24695535 C 1.10108692 -0.23434019 -1.06006052 H 1.10108692 1.34039563 0.67520433 C 1.10108692 -2.05571880 0.46825872 H 1.10108692 -0.84758408 2.33629152 C 1.10108692 -1.70022329 -0.95755592 H 1.10108692 0.43673075 -1.91899170 H 1.10108692 -3.10349435 0.76870337 H 1.10108692 -2.30974378 -1.86120655 C -3.95154619 0.73977360 -0.36630628 C -3.30475344 1.29730356 0.82957943 C -3.10908620 1.05691657 -1.52777288 H -4.89547094 0.20241075 -0.27494154 C -2.06255433 1.95901857 0.40721105 H -3.58786847 1.29035004 1.88214672 C -1.94162528 1.81045120 -1.04971323 H -3.40934901 0.73176153 -2.52387298 H -1.29360398 2.49208407 0.96636857 H -1.18327312 2.14685720 -1.75670170 C -1.81890662 -3.81016762 0.15504151 C -2.31720806 -3.32453104 1.44932739 C -2.77858867 -3.40582242 -0.88170267 H -0.88187130 -4.36476102 0.10512914 C -3.58485655 -2.62004637 1.21249596 H -1.91904418 -3.40483448 2.46081997 C -3.87000553 -2.67028722 -0.22816027 H -2.59763255 -3.66827664 -1.92404216 H -4.27581337 -2.11508306 1.88754508 H -4.69520386 -2.27789943 -0.82244913 H 0 S 3 1.00 .1924060000D+02 .3282800000D-01 .2899200000D+01 .2312080000D+00 .6534000000D+00 .8172380000D+00 S 1 1.00 .1776000000D+00 .1000000000D+01 P 1 1.00 .7500000000D+00 .1000000000D+01 **** C 0 S 6 1.00 .4232610000D+04 .2029000000D-02 .6348820000D+03 .1553500000D-01 .1460970000D+03 .7541100000D-01 .4249740000D+02 .2571210000D+00 .1418920000D+02 .5965550000D+00 .1966600000D+01 .2425170000D+00 S 1 1.00 .5147700000D+01 .1000000000D+01 S 1 1.00 .4962000000D+00 .1000000000D+01 S 1 1.00 .1533000000D+00 .1000000000D+01 P 4 1.00 .1815570000D+02 .1853400000D-01 .3986400000D+01 .1154420000D+00 .1142900000D+01 .3862060000D+00 .3594000000D+00 .6400890000D+00 P 1 1.00 .1146000000D+00 .1000000000D+01 D 1 1.00 .7500000000D+00 .1000000000D+01 **** Ce 0 SDD **** Ce 0 SDD 多谢 |
3楼2009-10-24 09:43:01
4楼2009-10-24 10:20:29
hongchen973
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5楼2010-01-29 21:08:58
hongchen973
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tianlangxingaa(金币+2):谢谢 2010-02-01 23:55
tianlangxingaa(金币+2):谢谢 2010-02-01 23:55
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Inaccurate quadrature in CalDSu (i) This is often due to a failure in determining the guess wave function (in link 401). The default guess in G03 is the Harris functional. This can be changed to the default in G98 using "Guess=Indo". (ii) This often occurs when using "Bq" atoms and the "Gen" basis set keyword since there are no integration grid points on the ghost atoms and so the basis functions on the ghost atoms are poorly integrated. Potential solutions: 1. Add "Guess=INDO" to command line. 2. Define the ghost atoms indicating what atom they replace (i.e., C-Bq, H-Bq, ...). This option also has the advantage that you do not have to use the "gen" keyword because the program knows to assign, for example, the C aug-cc-pvtz basis set to a Bq center labeled with C-Bq. 3. Do the counterpoise calculation using the keyword, which does #2 by default. This should not use more disk space than the calculation performed doing the individual steps by hand. |
6楼2010-01-29 21:09:15
sunjibo120
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7楼2010-04-08 12:06:59
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